7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C29H32N6O3 — CID 58386651

IUPAC7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(C)ccc54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C29H32N6O3/c1-19-3-6-26-21(15-19)8-14-35(26)28(36)25-17-27(31-18-30-25)33-11-9-22(10-12-33)34-13-7-20-16-23(38-2)4-5-24(20)32-29(34)37/h3-6,15-18,22H,7-14H2,1-2H3,(H,32,37)
InChIKeyMFGVSGUCUBLBOW-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.06
Rot. Bonds4

About 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58386651) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID58386651
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(C)ccc54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C29H32N6O3/c1-19-3-6-26-21(15-19)8-14-35(26)28(36)25-17-27(31-18-30-25)33-11-9-22(10-12-33)34-13-7-20-16-23(38-2)4-5-24(20)32-29(34)37/h3-6,15-18,22H,7-14H2,1-2H3,(H,32,37)
InChIKeyMFGVSGUCUBLBOW-UHFFFAOYSA-N
XLogP4.06
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58386651) is 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(C)ccc54)ncn3)CC1)C(=O)N2.
What is the InChIKey of 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is MFGVSGUCUBLBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-3-6-26-21(15-19)8-14-35(26)28(36)25-17-27(31-18-30-25)33-11-9-22(10-12-33)34-13-7-20-16-23(38-2)4-5-24(20)32-29(34)37/h3-6,15-18,22H,7-14H2,1-2H3,(H,32,37).
What are the key properties of 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 512.61 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58386651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).